(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide

C27H40F3N3O4 — CID 11466677

IUPAC(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide
SMILESCCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C27H40F3N3O4/c1-2-6-23(19-31-22-9-11-24(12-10-22)37-27(28,29)30)32-26(35)21(17-20-7-4-3-5-8-20)18-25(34)33-13-15-36-16-14-33/h9-12,20-21,23,31H,2-8,13-19H2,1H3,(H,32,35)/t21-,23+/m1/s1
InChIKeyIHRRAJSHRLAXAQ-GGAORHGYSA-N
MW527.63 g/mol
LogP5.12
Rot. Bonds12

About (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide

(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide (PubChem CID 11466677) has the molecular formula C27H40F3N3O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide
PubChem CID11466677
Molecular FormulaC27H40F3N3O4
Molecular Weight527.63 g/mol
Exact Mass527.30
IUPAC Name(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide
SMILESCCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C27H40F3N3O4/c1-2-6-23(19-31-22-9-11-24(12-10-22)37-27(28,29)30)32-26(35)21(17-20-7-4-3-5-8-20)18-25(34)33-13-15-36-16-14-33/h9-12,20-21,23,31H,2-8,13-19H2,1H3,(H,32,35)/t21-,23+/m1/s1
InChIKeyIHRRAJSHRLAXAQ-GGAORHGYSA-N
XLogP5.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide?
The IUPAC name of (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide (CID 11466677) is (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide?
The canonical SMILES for (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide is CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1.
What is the InChIKey of (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide?
The InChIKey is IHRRAJSHRLAXAQ-GGAORHGYSA-N. The full InChI is InChI=1S/C27H40F3N3O4/c1-2-6-23(19-31-22-9-11-24(12-10-22)37-27(28,29)30)32-26(35)21(17-20-7-4-3-5-8-20)18-25(34)33-13-15-36-16-14-33/h9-12,20-21,23,31H,2-8,13-19H2,1H3,(H,32,35)/t21-,23+/m1/s1.
What are the key properties of (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide?
(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide has a molecular weight of 527.63 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]butanamide is sourced from PubChem (CID 11466677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).